Methyl 3,5-dihydroxy-8-methylundeca-8,10-dienoate
| Internal ID | b146e79a-c5d7-4794-9e12-b79443d98e73 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | methyl 3,5-dihydroxy-8-methylundeca-8,10-dienoate |
| SMILES (Canonical) | CC(=CC=C)CCC(CC(CC(=O)OC)O)O |
| SMILES (Isomeric) | CC(=CC=C)CCC(CC(CC(=O)OC)O)O |
| InChI | InChI=1S/C13H22O4/c1-4-5-10(2)6-7-11(14)8-12(15)9-13(16)17-3/h4-5,11-12,14-15H,1,6-9H2,2-3H3 |
| InChI Key | LMFWMDRALYGQES-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22O4 |
| Molecular Weight | 242.31 g/mol |
| Exact Mass | 242.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8921 | 89.21% |
| Caco-2 | + | 0.8610 | 86.10% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7344 | 73.44% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.8919 | 89.19% |
| P-glycoprotein inhibitior | - | 0.9447 | 94.47% |
| P-glycoprotein substrate | - | 0.6837 | 68.37% |
| CYP3A4 substrate | + | 0.5344 | 53.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8631 | 86.31% |
| CYP3A4 inhibition | - | 0.8522 | 85.22% |
| CYP2C9 inhibition | - | 0.8167 | 81.67% |
| CYP2C19 inhibition | - | 0.7968 | 79.68% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.7334 | 73.34% |
| CYP2C8 inhibition | - | 0.9577 | 95.77% |
| CYP inhibitory promiscuity | - | 0.8493 | 84.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7508 | 75.08% |
| Eye corrosion | - | 0.9155 | 91.55% |
| Eye irritation | - | 0.6890 | 68.90% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4410 | 44.10% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7419 | 74.19% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8993 | 89.93% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7050 | 70.50% |
| Acute Oral Toxicity (c) | III | 0.4707 | 47.07% |
| Estrogen receptor binding | - | 0.5692 | 56.92% |
| Androgen receptor binding | - | 0.6456 | 64.56% |
| Thyroid receptor binding | - | 0.6516 | 65.16% |
| Glucocorticoid receptor binding | + | 0.6690 | 66.90% |
| Aromatase binding | - | 0.7356 | 73.56% |
| PPAR gamma | - | 0.6027 | 60.27% |
| Honey bee toxicity | - | 0.7565 | 75.65% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9568 | 95.68% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.09% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.35% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.01% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.66% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.04% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.25% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.62% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.77% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.06% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.04% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.56% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76031955 |
| LOTUS | LTS0196422 |
| wikiData | Q105153956 |